2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C32H54O15 — CID 162830498

About 2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162830498) has the molecular formula C32H54O15 and a molecular weight of 678.77 g/mol. Its IUPAC name is 2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: 2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 162830498
• Molecular Formula: C32H54O15
• Molecular Weight: 678.77 g/mol
• Exact Mass: 678.35
• IUPAC Name: 2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC1(C)C(OC2OC(CO)C(O)C(O)C2O)CCC2(C)C3CCC(C)(C(O)COC4OC(CO)C(O)C(O)C4O)C(OO)C3=CCC12
• InChI: InChI=1S/C32H54O15/c1-30(2)18-6-5-14-15(31(18,3)10-8-20(30)46-29-26(41)24(39)22(37)17(12-34)45-29)7-9-32(4,27(14)47-42)19(35)13-43-28-25(40)23(38)21(36)16(11-33)44-28/h5,15-29,33-42H,6-13H2,1-4H3
• InChIKey: DTUGRIDREWTHOH-UHFFFAOYSA-N
• XLogP: -1.60
• TPSA: 248.45 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	678.77
LogP ≤ 5	-1.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of 2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162830498) is 2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for 2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for 2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC1(C)C(OC2OC(CO)C(O)C(O)C2O)CCC2(C)C3CCC(C)(C(O)COC4OC(CO)C(O)C(O)C4O)C(OO)C3=CCC12.

What is the InChIKey of 2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is DTUGRIDREWTHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O15/c1-30(2)18-6-5-14-15(31(18,3)10-8-20(30)46-29-26(41)24(39)22(37)17(12-34)45-29)7-9-32(4,27(14)47-42)19(35)13-43-28-25(40)23(38)21(36)16(11-33)44-28/h5,15-29,33-42H,6-13H2,1-4H3.

What are the key properties of 2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 678.77 g/mol, XLogP of -1.60, 9 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-hydroperoxy-2,4b,8,8-tetramethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthren-2-yl]-2-hydroxyethoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162830498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).